Ab initio study of the addition of atomic carbon with water

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/61497

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/61497

题名:	Ab initio study of the addition of atomic carbon with water
作者:	Hwang, Der-Yan;Mebel, Alexander M;Wang, Bo-Cheng
贡献者:	淡江大學化學學系
关键词:	Atomic carbon;Water;Potential energy surface
日期:	1999-06
上传时间:	2013-05-31 11:35:27 (UTC+8)
出版者:	Amsterdam: Elsevier BV
摘要:	Potential energy surface for the C()/C()+H2O reaction has been studied at various levels of theory including CCSD(T)/6-311+G(3df,2p) at the MP2/6-31G(d,p) and QCISD/6-311G(d,p) optimized geometries. The reaction is shown to proceed by the carbon atom addition to form C–OH2 followed by the H-shift leading to hydroxycarbene (HCOH). Hydroxycarbenes formed at this stage can easily isomerize to formaldehyde or decompose to H2+CO. The triplet C()+H2O reaction exhibits a higher barrier than the singlet one but can also produce the singlet products via a conical intersection in HCOH, as computed at the CASSCF/6-311+G(d,p) level.
關聯:	Chemical Physics 244(2-3), pp.143-150
DOI:	10.1016/S0301-0104(99)00156-1
显示于类别:	[化學學系暨研究所] 期刊論文

文件中的档案:

档案	大小	格式	浏览次数
index.html	0Kb	HTML	70	检视/开启

在機構典藏中所有的数据项都受到原著作权保护.

TAIR相关文章